Th2MnI9
Alexandria ALEXAlex-ID: agm071365985 · Space group: P4_332 (#212)
Basic Information
Formula
Th2MnI9
Alex-ID
agm071365985
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,526.83
ų
Cell a
13.6205
Å
Cell b
13.6205
Å
Cell c
13.6205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th2MnI9
Th
8.00 · 16.7%
Mn
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0810
eV/atom
Formation energy
-0.9839
eV/atom
Corrected total energy
-199.0884
eV
Raw total energy
-199.0884
eV
Electronic Structure
Indirect band gap
0.8686
eV
Direct band gap
0.8722
eV
DOS at Fermi level
-0.9620
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
MnI2 ThI4 Mn
Computed at
2024-09-10 09:39:25.512729
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071365985).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071365985
data_agm071365985
_cell_length_a 13.62046
_cell_length_b 13.62046
_cell_length_c 13.62046
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2526.82610
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th1 Th 0.26766 0.26766 0.26766 1.00000
Th2 Th 0.23234 0.73234 0.76766 1.00000
Th3 Th 0.73234 0.76766 0.23234 1.00000
Th4 Th 0.76766 0.23234 0.73234 1.00000
Th5 Th 0.51766 0.01766 0.48234 1.00000
Th6 Th 0.98234 0.98234 0.98234 1.00000
Th7 Th 0.01766 0.48234 0.51766 1.00000
Th8 Th 0.48234 0.51766 0.01766 1.00000
Mn1 Mn 0.12500 0.12500 0.12500 1.00000
Mn2 Mn 0.37500 0.87500 0.62500 1.00000
Mn3 Mn 0.87500 0.62500 0.37500 1.00000
Mn4 Mn 0.62500 0.37500 0.87500 1.00000
I1 I 0.61657 0.15971 0.87603 1.00000
I2 I 0.88343 0.84029 0.37603 1.00000
I3 I 0.38343 0.65971 0.62397 1.00000
I4 I 0.11657 0.34029 0.12397 1.00000
I5 I 0.87603 0.61657 0.15971 1.00000
I6 I 0.37603 0.88343 0.84029 1.00000
I7 I 0.62397 0.38343 0.65971 1.00000
I8 I 0.12397 0.11657 0.34029 1.00000
I9 I 0.15971 0.87603 0.61657 1.00000
I10 I 0.84029 0.37603 0.88343 1.00000
I11 I 0.65971 0.62397 0.38343 1.00000
I12 I 0.34029 0.12397 0.11657 1.00000
I13 I 0.40971 0.36657 0.87397 1.00000
I14 I 0.09029 0.63343 0.37397 1.00000
I15 I 0.90971 0.13343 0.12603 1.00000
I16 I 0.59029 0.86657 0.62603 1.00000
I17 I 0.86657 0.62603 0.59029 1.00000
I18 I 0.13343 0.12603 0.90971 1.00000
I19 I 0.63343 0.37397 0.09029 1.00000
I20 I 0.36657 0.87397 0.40971 1.00000
I21 I 0.12603 0.90971 0.13343 1.00000
I22 I 0.62603 0.59029 0.86657 1.00000
I23 I 0.87397 0.40971 0.36657 1.00000
I24 I 0.37397 0.09029 0.63343 1.00000
I25 I 0.12500 0.52735 0.72265 1.00000
I26 I 0.37500 0.47265 0.22265 1.00000
I27 I 0.87500 0.02735 0.77735 1.00000
I28 I 0.62500 0.97265 0.27735 1.00000
I29 I 0.72265 0.12500 0.52735 1.00000
I30 I 0.22265 0.37500 0.47265 1.00000
I31 I 0.77735 0.87500 0.02735 1.00000
I32 I 0.27735 0.62500 0.97265 1.00000
I33 I 0.52735 0.72265 0.12500 1.00000
I34 I 0.47265 0.22265 0.37500 1.00000
I35 I 0.02735 0.77735 0.87500 1.00000
I36 I 0.97265 0.27735 0.62500 1.00000
